Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:15 UTC |
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Update date | 2015-07-20 23:25:51 UTC |
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Primary ID | FDB016132 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Butyl butyryllactate |
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Description | Butyl butyryllactate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Butyl butyryllactate. |
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CAS Number | 7492-70-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Butyl butyryllactic acid | Generator | 2-Butoxy-1-methyl-2-oxoethyl butanoate | HMDB | 2-Butoxy-1-methyl-2-oxoethyl butanoate, 9ci | HMDB | 2-Butoxy-1-methyl-2-oxoethyl butyrate | HMDB | Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester | HMDB | Butyl butyrolactate | HMDB | Butyl butyryl lactate | HMDB | Butyl O-butyryllactate | HMDB | Butylbutyryl lactate | HMDB | Butyric acid, ester with butyl lactate | HMDB | FEMA 2190 | HMDB | Lactic acid, butyl ester, butyrate | HMDB | N-Butyl N-butyryl lactate | HMDB | 2-Butoxy-1-methyl-2-oxoethyl butanoate, 9CI | db_source | Butyl o-butyryllactate | biospider | N-butyl n-butyryl lactate | biospider |
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Predicted Properties | |
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Chemical Formula | C11H20O4 |
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IUPAC name | 1-butoxy-1-oxopropan-2-yl butanoate |
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InChI Identifier | InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3 |
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InChI Key | NORZZKKLCYMBBF-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCOC(=O)C(C)OC(=O)CCC |
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Average Molecular Weight | 216.2741 |
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Monoisotopic Molecular Weight | 216.136159128 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 61.09%; H 9.32%; O 29.59% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp2 90° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d204 0.97 | DFC |
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Refractive Index | n20D 1.4215 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Butyl butyryllactate, non-derivatized, GC-MS Spectrum | splash10-00dl-9100000000-ccd0755d36efe65fbd6d | Spectrum | GC-MS | Butyl butyryllactate, non-derivatized, GC-MS Spectrum | splash10-00di-9000000000-2c1d76adf09dcd7c622a | Spectrum | GC-MS | Butyl butyryllactate, non-derivatized, GC-MS Spectrum | splash10-00dl-9100000000-ccd0755d36efe65fbd6d | Spectrum | GC-MS | Butyl butyryllactate, non-derivatized, GC-MS Spectrum | splash10-00di-9000000000-2c1d76adf09dcd7c622a | Spectrum | Predicted GC-MS | Butyl butyryllactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-066r-8900000000-26e0027dcd73963b2886 | Spectrum | Predicted GC-MS | Butyl butyryllactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01dj-9740000000-f9ba389b3c33e05b96f3 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-9200000000-a4e416cd09bca1f5fbf9 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0596-9000000000-7912193c9392d31699c0 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014r-7940000000-0a0d35df507fb91c069b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0avv-9700000000-1a3ed1a4b73bbf8ea613 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ri-9000000000-5c5a949dc434d29a187b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-9560000000-9beddfd3e398b9645662 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9100000000-2e9a58a49ae7a26c117e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-631f2eb3fae22dfb276b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ar0-9510000000-8fe0d3679101ca0e468e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-9200000000-d6c71a1cdedab21fbe58 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0596-9000000000-3cb2c54b2bf00ebf694a | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 22539 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 24114 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB37137 |
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CRC / DFC (Dictionary of Food Compounds) ID | KOO07-W:KOO07-W |
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EAFUS ID | 402 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1007441 |
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SuperScent ID | 24114 |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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butter |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| cheese |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| creamy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coconut |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| buttery |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| buttermilk |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| dairy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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